5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide

C₂₆H₃₅N₃O₃ — CID 157026054

About 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide

5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide (PubChem CID 157026054) has the molecular formula C₂₆H₃₅N₃O₃ and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide
• PubChem CID: 157026054
• Molecular Formula: C₂₆H₃₅N₃O₃
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide
• SMILES: CC(C)c1ccc([C@](O)(c2cncc(C(=O)NC3CCOCC3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C26H35N3O3/c1-18(2)19-5-7-21(8-6-19)26(31,25(3)16-29(4)17-25)22-13-20(14-27-15-22)24(30)28-23-9-11-32-12-10-23/h5-8,13-15,18,23,31H,9-12,16-17H2,1-4H3,(H,28,30)/t26-/m0/s1
• InChIKey: FXAQGDBBAPMPCL-SANMLTNESA-N
• XLogP: 3.30
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?

The IUPAC name of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide (CID 157026054) is 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide is CC(C)c1ccc([C@](O)(c2cncc(C(=O)NC3CCOCC3)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?

The InChIKey is FXAQGDBBAPMPCL-SANMLTNESA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18(2)19-5-7-21(8-6-19)26(31,25(3)16-29(4)17-25)22-13-20(14-27-15-22)24(30)28-23-9-11-32-12-10-23/h5-8,13-15,18,23,31H,9-12,16-17H2,1-4H3,(H,28,30)/t26-/m0/s1.

What are the key properties of 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide?

5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 157026054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157026054 — identifiers, structure, computed properties (public domain)

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